1-(1-adamantyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]urea
Formula:C18H22N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(1-adamantyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]urea is a drug-like molecule.
| MolName | 1-(1-adamantyl)-3-[(Z)-(2-nitrophenyl)methylideneamino]urea |
| MolecularFormula | C18H22N4O3 |
| Smiles | [O-][N+](c1c(/C=N\NC(NC2(CC(C3)C4)CC4CC3C2)=O)cccc1)=O |
| InChI | InChI=1S/C18H22N4O3/c23-17(21-19-11-15-3-1-2-4-16(15)22(24)25)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14H,5-10H2,(H2,20,21,23) |
| InChIK | KJDUWQXPUGEFSY-UHFFFAOYSA-N |
| TotalMolweight | 342.398 |
| Molweight | 342.398 |
| MonoisotopicMass | 342.169191 |
| CLogP | 2.6404 |
| CLogS | -5.525 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 252.33 |
| Relative PSA | 0.30868 |
| PolarSurfaceArea | 99.31 |
| Druglikeness | -0.47389 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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